1,3-dinitrobenzene;3-methylaniline

C13H13N3O4 — CID 158923372

IUPAC1,3-dinitrobenzene;3-methylaniline
SMILESCc1cccc(N)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N.C6H4N2O4/c1-6-3-2-4-7(8)5-6;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-5H,8H2,1H3;1-4H
InChIKeyJICVFVNVUHXRND-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.08
Rot. Bonds2

About 1,3-dinitrobenzene;3-methylaniline

1,3-dinitrobenzene;3-methylaniline (PubChem CID 158923372) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1,3-dinitrobenzene;3-methylaniline.

Molecular Properties

Compound Name1,3-dinitrobenzene;3-methylaniline
PubChem CID158923372
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1,3-dinitrobenzene;3-methylaniline
SMILESCc1cccc(N)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N.C6H4N2O4/c1-6-3-2-4-7(8)5-6;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-5H,8H2,1H3;1-4H
InChIKeyJICVFVNVUHXRND-UHFFFAOYSA-N
XLogP3.08
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
cyclopropane;3-nitroaniline
CID 175468087
3-methylaniline
CID 7934
3-methylaniline chloride
CID 23334103
1,3-dinitrobenzene;N-(3-methylphenyl)formamide
CID 174339659
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
nitric acid;1,3-xylene
CID 172865118
ethane;ethene;3-methylaniline
CID 145478894

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrobenzene;3-methylaniline?
The IUPAC name of 1,3-dinitrobenzene;3-methylaniline (CID 158923372) is 1,3-dinitrobenzene;3-methylaniline.
What is the SMILES notation for 1,3-dinitrobenzene;3-methylaniline?
The canonical SMILES for 1,3-dinitrobenzene;3-methylaniline is Cc1cccc(N)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitrobenzene;3-methylaniline?
The InChIKey is JICVFVNVUHXRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H4N2O4/c1-6-3-2-4-7(8)5-6;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-5H,8H2,1H3;1-4H.
What are the key properties of 1,3-dinitrobenzene;3-methylaniline?
1,3-dinitrobenzene;3-methylaniline has a molecular weight of 275.26 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrobenzene;3-methylaniline is sourced from PubChem (CID 158923372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).